5-[(3,5-dimethylhexanoylamino)methyl]thiophene-2-carboxylic acid

C14H21NO3S — CID 122110661

IUPAC5-[(3,5-dimethylhexanoylamino)methyl]thiophene-2-carboxylic acid
SMILESCC(C)CC(C)CC(=O)NCc1ccc(C(=O)O)s1
InChIInChI=1S/C14H21NO3S/c1-9(2)6-10(3)7-13(16)15-8-11-4-5-12(19-11)14(17)18/h4-5,9-10H,6-8H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyCSCOULDTAJLWAF-UHFFFAOYSA-N
MW283.39 g/mol
LogP3.13
Rot. Bonds7

About 5-[(3,5-dimethylhexanoylamino)methyl]thiophene-2-carboxylic acid

5-[(3,5-dimethylhexanoylamino)methyl]thiophene-2-carboxylic acid (PubChem CID 122110661) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 5-[(3,5-dimethylhexanoylamino)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3,5-dimethylhexanoylamino)methyl]thiophene-2-carboxylic acid
PubChem CID122110661
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name5-[(3,5-dimethylhexanoylamino)methyl]thiophene-2-carboxylic acid
SMILESCC(C)CC(C)CC(=O)NCc1ccc(C(=O)O)s1
InChIInChI=1S/C14H21NO3S/c1-9(2)6-10(3)7-13(16)15-8-11-4-5-12(19-11)14(17)18/h4-5,9-10H,6-8H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyCSCOULDTAJLWAF-UHFFFAOYSA-N
XLogP3.13
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-[(3,5-dimethylhexanoylamino)methyl]thiophene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[[[4-(2-methoxyphenyl)-3-methylbutanoyl]amino]methyl]thiophene-2-carboxylic acid
CID 122110632
5-[(methylcarbamoylamino)methyl]thiophene-2-carboxylic acid
CID 84680344
3-methyl-N-[(5-methylthiophen-2-yl)methyl]butanamide
CID 110733947
5-[[(4-propan-2-ylbenzoyl)amino]methyl]thiophene-2-carboxylic acid
CID 122110529
5-[[[4-methyl-2-[(2-methylbenzoyl)amino]pentanoyl]amino]methyl]thiophene-2-carboxylic acid
CID 122110986
5-[[[2-(2-ethoxyethoxy)acetyl]amino]methyl]thiophene-2-carboxylic acid
CID 122110493
N-[[5-(furan-2-carbonyl)thiophen-2-yl]methyl]-3-methylbutanamide
CID 72717480
3-methyl-N-[(5-phenylthiophen-2-yl)methyl]butanamide
CID 110292483
5-[[4-(5-methylthiophen-2-yl)butanoylamino]methyl]thiophene-2-carboxylic acid
CID 122110444
5-[[[2-(ethylamino)-2-oxoethyl]amino]methyl]thiophene-2-carboxylic acid
CID 103238410
5-[(3-hydroxybutylamino)methyl]thiophene-2-carboxylic acid
CID 103254166
5-[(1-cyclopropylethylamino)methyl]thiophene-2-carboxylic acid
CID 103238535

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dimethylhexanoylamino)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(3,5-dimethylhexanoylamino)methyl]thiophene-2-carboxylic acid (CID 122110661) is 5-[(3,5-dimethylhexanoylamino)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(3,5-dimethylhexanoylamino)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(3,5-dimethylhexanoylamino)methyl]thiophene-2-carboxylic acid is CC(C)CC(C)CC(=O)NCc1ccc(C(=O)O)s1.
What is the InChIKey of 5-[(3,5-dimethylhexanoylamino)methyl]thiophene-2-carboxylic acid?
The InChIKey is CSCOULDTAJLWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-9(2)6-10(3)7-13(16)15-8-11-4-5-12(19-11)14(17)18/h4-5,9-10H,6-8H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 5-[(3,5-dimethylhexanoylamino)methyl]thiophene-2-carboxylic acid?
5-[(3,5-dimethylhexanoylamino)methyl]thiophene-2-carboxylic acid has a molecular weight of 283.39 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dimethylhexanoylamino)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 122110661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).